CID 172962856

C110H96Br3Cs2F16LiN13NaO8 — CID 172962856

About CID 172962856

CID 172962856 (PubChem CID 172962856) has the molecular formula C110H96Br3Cs2F16LiN13NaO8 and a molecular weight of 2567.48 g/mol.

Molecular Properties

• Compound Name: CID 172962856
• PubChem CID: 172962856
• Molecular Formula: C110H96Br3Cs2F16LiN13NaO8
• Molecular Weight: 2567.48 g/mol
• Exact Mass: 2563.30
• IUPAC Name: —
• SMILES: C1CCOC1.C=O.C[C@@H](O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.C[C@@H]1CO1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.Fc1ccc(N/N=C/c2cc(Br)ccc2F)cc1.NNc1ccc(F)cc1.O=C(c1c[nH]c2ccccc12)C(F)(F)F.O=Cc1cc(Br)ccc1F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ccccc12)C(F)(F)F.[CH2-]CCC.[Cs][Cs].[H-].[Li+].[Na+]
• InChI: InChI=1S/C26H21F4N3O2.C23H15F4N3O.C13H9BrF2N2.C13H8BrFN2.C10H6F3NO.C7H4BrFO.C6H7FN2.C4H8O.C4H9.C3H6O.CH2O.2Cs.Li.Na.H/c1-16(34)14-32-15-22(21-4-2-3-5-24(21)32)25(35,26(28,29)30)18-6-11-23-17(12-18)13-31-33(23)20-9-7-19(27)8-10-20;24-16-6-8-17(9-7-16)30-21-10-5-15(11-14(21)12-29-30)22(31,23(25,26)27)19-13-28-20-4-2-1-3-18(19)20;14-10-1-6-13(16)9(7-10)8-17-18-12-4-2-11(15)3-5-12;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8;8-6-1-2-7(9)5(3-6)4-10;7-5-1-3-6(9-8)4-2-5;1-2-4-5-3-1;1-3-4-2;1-3-2-4-3;1-2;;;;;/h2-13,15-16,34-35H,14H2,1H3;1-13,28,31H;1-8,18H;1-8H;1-5,14H;1-4H;1-4,9H,8H2;1-4H2;1,3-4H2,2H3;3H,2H2,1H3;1H2;;;;;/q;;;;;;;;-1;;;;;2*+1;-1/b;;17-8+;;;;;;;;;;;;;/t16-,25?;;;;;;;;;3-;;;;;;/m1........1....../s1
• InChIKey: UPBZPMPKRQRCTC-FORDNJRWSA-N
• XLogP: 21.26
• TPSA: 286.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2567.48
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172962856?

The IUPAC name of CID 172962856 (CID 172962856) is not available.

What is the SMILES notation for CID 172962856?

The canonical SMILES for CID 172962856 is C1CCOC1.C=O.C[C@@H](O)Cn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ccccc21.C[C@@H]1CO1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.Fc1ccc(N/N=C/c2cc(Br)ccc2F)cc1.NNc1ccc(F)cc1.O=C(c1c[nH]c2ccccc12)C(F)(F)F.O=Cc1cc(Br)ccc1F.OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2ccccc12)C(F)(F)F.[CH2-]CCC.[Cs][Cs].[H-].[Li+].[Na+].

What is the InChIKey of CID 172962856?

The InChIKey is UPBZPMPKRQRCTC-FORDNJRWSA-N. The full InChI is InChI=1S/C26H21F4N3O2.C23H15F4N3O.C13H9BrF2N2.C13H8BrFN2.C10H6F3NO.C7H4BrFO.C6H7FN2.C4H8O.C4H9.C3H6O.CH2O.2Cs.Li.Na.H/c1-16(34)14-32-15-22(21-4-2-3-5-24(21)32)25(35,26(28,29)30)18-6-11-23-17(12-18)13-31-33(23)20-9-7-19(27)8-10-20;24-16-6-8-17(9-7-16)30-21-10-5-15(11-14(21)12-29-30)22(31,23(25,26)27)19-13-28-20-4-2-1-3-18(19)20;14-10-1-6-13(16)9(7-10)8-17-18-12-4-2-11(15)3-5-12;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8;8-6-1-2-7(9)5(3-6)4-10;7-5-1-3-6(9-8)4-2-5;1-2-4-5-3-1;1-3-4-2;1-3-2-4-3;1-2;;;;;/h2-13,15-16,34-35H,14H2,1H3;1-13,28,31H;1-8,18H;1-8H;1-5,14H;1-4H;1-4,9H,8H2;1-4H2;1,3-4H2,2H3;3H,2H2,1H3;1H2;;;;;/q;;;;;;;;-1;;;;;2*+1;-1/b;;17-8+;;;;;;;;;;;;;/t16-,25?;;;;;;;;;3-;;;;;;/m1........1....../s1.

What are the key properties of CID 172962856?

CID 172962856 has a molecular weight of 2567.48 g/mol, XLogP of 21.26, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172962856 is sourced from PubChem (CID 172962856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).